4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid

C8H11ClN2O2S — CID 83153680

IUPAC4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc(Cl)cs1
InChIInChI=1S/C8H11ClN2O2S/c1-11(4-2-3-7(12)13)8-10-6(9)5-14-8/h5H,2-4H2,1H3,(H,12,13)
InChIKeyBLIBLYRPFWHYDQ-UHFFFAOYSA-N
MW234.71 g/mol
LogP2.10
Rot. Bonds5

About 4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid

4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid (PubChem CID 83153680) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is 4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid
PubChem CID83153680
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc(Cl)cs1
InChIInChI=1S/C8H11ClN2O2S/c1-11(4-2-3-7(12)13)8-10-6(9)5-14-8/h5H,2-4H2,1H3,(H,12,13)
InChIKeyBLIBLYRPFWHYDQ-UHFFFAOYSA-N
XLogP2.10
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid
CID 82179899
3-[2-[3-(dimethylamino)propyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487682
2-[(4-chloro-1,3-thiazol-2-yl)-methylamino]-N-methylacetamide
CID 83155588
4-chloro-N,N-dimethyl-1,3-thiazol-2-amine
CID 68840678
1-N-(4-chloro-1,3-thiazol-2-yl)-1-N,4-dimethylpentane-1,3-diamine
CID 83155925
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
4-(3,5-dichloro-N-methylanilino)butanoic acid
CID 100520237
4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
CID 60828366
4-[(3-chloro-4-methylthiophene-2-carbonyl)-methylamino]butanoic acid
CID 103399966
4-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 83156203
4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]butanoic acid
CID 65272940
4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid
CID 82310506

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid?
The IUPAC name of 4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid (CID 83153680) is 4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid is CN(CCCC(=O)O)c1nc(Cl)cs1.
What is the InChIKey of 4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid?
The InChIKey is BLIBLYRPFWHYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S/c1-11(4-2-3-7(12)13)8-10-6(9)5-14-8/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid?
4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid has a molecular weight of 234.71 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid is sourced from PubChem (CID 83153680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).